2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C48H96N2O6P+ — CID 52931222

About 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 52931222) has the molecular formula C48H96N2O6P+ and a molecular weight of 828.28 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52931222
• Molecular Formula: C48H96N2O6P+
• Molecular Weight: 828.28 g/mol
• Exact Mass: 827.70
• IUPAC Name: 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h11,13,39,41,46-47,51H,6-10,12,14-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b13-11-,41-39+/t46-,47+/m0/s1
• InChIKey: PBROMOQAZGFDHQ-GPQOMLTASA-O
• XLogP: 13.70
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.28
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 52931222) is 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PBROMOQAZGFDHQ-GPQOMLTASA-O. The full InChI is InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h11,13,39,41,46-47,51H,6-10,12,14-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b13-11-,41-39+/t46-,47+/m0/s1.

What are the key properties of 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 828.28 g/mol, XLogP of 13.70, 44 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52931222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).